Figure 5
Model calculations exhibit different expectations for substrate spin density and activation barriers of oxygen attack. (A) Structure of the 2,5-heptadienyl radical which was used as a model system for the substrate. The correspondence to the carbon atoms of linoleic acid (18:2n-6), the varied dihedral angle φ and the side for oxygen attack are shown. (B) Spin density of the singly occupied molecular orbital (SOMO) on the three carbon atoms of interest for different dihedral angles φ. (C) Activation barriers for oxygen attack at the three carbon atoms of interest for different dihedral angles φ obtained by relaxed surface scans.
